SCS-C001493

pepticinnamin V

Pathway: Amino acids and Peptides

Chemical Structure

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Download: SDF SMILES

Source Information

Streptomyces sp. SCSIO 68065 (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.5c00991 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

625.8 Da

Threshold ≤ 500

ALogP

4.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C37H43N3O6

Molecular Weight:

625.7660 Da

SMILES:

CCC/C=C\c1ccccc1/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)O

InChIKey:

                        YITKHMCIHJMGRI-QQJFGHPLSA-N
                        
                    

InChI:

InChI=1S/C37H43N3O6/c1-5-6-8-15-29-16-11-12-17-30(29)20-23-34(42)38-32(24-28-18-21-31(41)22-19-28)35(43)40(4)33(25-27-13-9-7-10-14-27)36(44)39(3)26(2)37(45)46/h7-23,26,32-33,41H,5-6,24-25H2,1-4H3,(H,38,42)(H,45,46)/b15-8-,23-20+/t26-,32-,33-/m0/s1

Calculated Properties

ALogP:

4.947 lipophilicity

TPSA:

127.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2973 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001493

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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